2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C17H20F3NO — CID 57336606

IUPAC2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3NO/c1-16(2,3)15(22)21-9-7-12(8-10-21)13-5-4-6-14(11-13)17(18,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyRQWZGRQNTVBGJS-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.37
Rot. Bonds1

About 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 57336606) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID57336606
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC=C(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3NO/c1-16(2,3)15(22)21-9-7-12(8-10-21)13-5-4-6-14(11-13)17(18,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyRQWZGRQNTVBGJS-UHFFFAOYSA-N
XLogP4.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-2-one
CID 15916641
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38169573
4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 159113094
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24811617
tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159815368
tert-butyl 4-[3-[(1S)-1-hydroxy-2-methoxy-2-oxo-1-phenylethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140837257
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
1-[2-(3-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 142244772
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23081591
6-[(E)-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261728
ethane;[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 143164077

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 57336606) is 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CC=C(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is RQWZGRQNTVBGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-16(2,3)15(22)21-9-7-12(8-10-21)13-5-4-6-14(11-13)17(18,19)20/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 311.35 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 57336606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).